methyl 4-[2-amino-6-methyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-chlorobenzoate

C21H18ClN5O2 — CID 67004195

IUPACmethyl 4-[2-amino-6-methyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-chlorobenzoate
SMILESCNc1ccc(C#Cc2c(C)nc(N)nc2-c2ccc(C(=O)OC)c(Cl)c2)cn1
InChIInChI=1S/C21H18ClN5O2/c1-12-15(7-4-13-5-9-18(24-2)25-11-13)19(27-21(23)26-12)14-6-8-16(17(22)10-14)20(28)29-3/h5-6,8-11H,1-3H3,(H,24,25)(H2,23,26,27)
InChIKeyBNLPXQSIVXBJPQ-UHFFFAOYSA-N
MW407.86 g/mol
LogP3.31
Rot. Bonds3

About methyl 4-[2-amino-6-methyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-chlorobenzoate

methyl 4-[2-amino-6-methyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-chlorobenzoate (PubChem CID 67004195) has the molecular formula C21H18ClN5O2 and a molecular weight of 407.86 g/mol. Its IUPAC name is methyl 4-[2-amino-6-methyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-chlorobenzoate.

Molecular Properties

Compound Namemethyl 4-[2-amino-6-methyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-chlorobenzoate
PubChem CID67004195
Molecular FormulaC21H18ClN5O2
Molecular Weight407.86 g/mol
Exact Mass407.11
IUPAC Namemethyl 4-[2-amino-6-methyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-chlorobenzoate
SMILESCNc1ccc(C#Cc2c(C)nc(N)nc2-c2ccc(C(=O)OC)c(Cl)c2)cn1
InChIInChI=1S/C21H18ClN5O2/c1-12-15(7-4-13-5-9-18(24-2)25-11-13)19(27-21(23)26-12)14-6-8-16(17(22)10-14)20(28)29-3/h5-6,8-11H,1-3H3,(H,24,25)(H2,23,26,27)
InChIKeyBNLPXQSIVXBJPQ-UHFFFAOYSA-N
XLogP3.31
TPSA103.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.86
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-amino-6-methyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-chlorobenzoate?
The IUPAC name of methyl 4-[2-amino-6-methyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-chlorobenzoate (CID 67004195) is methyl 4-[2-amino-6-methyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-chlorobenzoate.
What is the SMILES notation for methyl 4-[2-amino-6-methyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-chlorobenzoate?
The canonical SMILES for methyl 4-[2-amino-6-methyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-chlorobenzoate is CNc1ccc(C#Cc2c(C)nc(N)nc2-c2ccc(C(=O)OC)c(Cl)c2)cn1.
What is the InChIKey of methyl 4-[2-amino-6-methyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-chlorobenzoate?
The InChIKey is BNLPXQSIVXBJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O2/c1-12-15(7-4-13-5-9-18(24-2)25-11-13)19(27-21(23)26-12)14-6-8-16(17(22)10-14)20(28)29-3/h5-6,8-11H,1-3H3,(H,24,25)(H2,23,26,27).
What are the key properties of methyl 4-[2-amino-6-methyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-chlorobenzoate?
methyl 4-[2-amino-6-methyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-chlorobenzoate has a molecular weight of 407.86 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-amino-6-methyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-chlorobenzoate is sourced from PubChem (CID 67004195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).